2-{[(tert-butoxy)carbonyl]amino}-2-(pyrrolidin-3-yl)acetic acid

• ChemBase ID: 812237
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C(C(=O)O)(C1CNCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CNCC1)C(=O)O
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-8(9(14)15)7-4-5-12-6-7/h7-8,12H,4-6H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: KJXJJWIMMKIUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(pyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](pyrrolidin-3-yl)acetic acid
• Synonyms: TERT-BUTOXYCARBONYLAMINO-PYRROLIDIN-3-YL-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7133455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2193985
• LogD (pH = 7.4): -2.2136958
• Log P: -2.2137706
• Molar Refractivity: 60.8963 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%